A Non - empirical Appraisal of the Angular - overlap Model for Transition - metal Complexes
نویسنده
چکیده
Non-empirical SCF molecular-orbital calculations of the d-orbital energies in the complexes [MnF,-,CI,]*( i = 1-6) and distorted [MnFGlk(k = 2 or 4) have been made within a valence-electron approximation. These energies have been shown to be accurately modelled by a one-electron angular-overlap Hamiltonian. The angular-overlap parameters for CI and F have a relationship which is similar to that determined from experiment for some chromium (111) complexes. BN1 9QJ
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تاریخ انتشار 1980